GENERAL INFO

Title: 000146454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 1 O 5 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.23282975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0161 -3.3583 -3.0902 4.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1782 -90.7625 -94.0694 -8.7945 -4.3582 1.2047

JOB |

Energies

Energy Value Units
SCF Done: -1046.23280889 Eh
Zero-point correction 0.217746 Eh
Thermal correction to Energy 0.233878 Eh
Thermal correction to Enthalpy 0.234823 Eh
Thermal correction to Gibbs Free Energy 0.174111 Eh
Sum of electronic and zero-point Energies -1046.015063 Eh
Sum of electronic and thermal Energies -1045.998930 Eh
Sum of electronic and thermal Enthalpies -1045.997986 Eh
Sum of electronic and thermal Free Energies -1046.058698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1908 -3.6251 2.6370 4.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7419 -89.9751 -93.6195 9.4024 -3.6870 -1.5479

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